ChemFOnt: Showing chemical card for 5(S),15(R)-DiHETE (CFc000043161)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:46:05 UTC

Chemfont ID

CFc000043161

Molecule Identification

Common Name

5(S),15(R)-DiHETE

Definition

5(S),15(R)-DiHETE is also known as 5S,15R-DiHETE or 5S,15R-Dihydroxy-6E,8Z,11Z,13E-eicosatetraenoate. 5(S),15(R)-DiHETE is considered to be practically insoluble (in water) and acidic. 5(S),15(R)-DiHETE is an eicosanoid lipid molecule

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(5S,6E,8Z,11Z,15R)-5,15-Dihydroxyicosa-6,8,11,13-tetraenoate	Generator
(5S,6E,8Z,11Z,13E,15R)-5,15-Dihydroxyicosatetraenoate	HMDB
(5S,6E,8Z,11Z,13E,15R)-5,15-Dihydroxyicosatetraenoic acid	HMDB
5S,15R-DiHETE	HMDB
5S,15R-Dihydroxy-6E,8Z,11Z,13E-eicosatetraenoate	HMDB
5S,15R-Dihydroxy-6E,8Z,11Z,13E-eicosatetraenoic acid	HMDB

Chemical Formula

C₂₀H₃₂O₄

Average Molecular Weight

336.472

Monoisotopic Molecular Weight

336.23005951

IUPAC Name

(5S,6E,8Z,11Z,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoic acid

Traditional Name

(5S,6E,8Z,11Z,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoic acid

CAS Registry Number

Not Available

SMILES

[H]\C(C\C([H])=C(\[H])C([H])=C([H])[C@@]([H])(O)CCCC(O)=O)=C(/[H])C([H])=C([H])[C@]([H])(O)CCCCC

InChI Identifier

InChI=1S/C20H32O4/c1-2-3-9-13-18(21)14-10-7-5-4-6-8-11-15-19(22)16-12-17-20(23)24/h5-8,10-11,14-15,18-19,21-22H,2-4,9,12-13,16-17H2,1H3,(H,23,24)/b7-5-,8-6-,14-10?,15-11+/t18-,19-/m1/s1

InChI Key

UXGXCGPWGSUMNI-XGASFZMTSA-N

Chemical Taxonomy

Classification

Not classified

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0062749)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.016 g/L	ALOGPS
logP	5.33	ALOGPS
logP	4.13	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	4.58	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	102.98 m³·mol⁻¹	ChemAxon
Polarizability	39.9 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0062749

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 5(S),15(R)-DiHETE (CFc000043161)

MOL for CFc000043161 (5(S),15(R)-DiHETE)

3D MOL for CFc000043161 (5(S),15(R)-DiHETE)

3D SDF for CFc000043161 (5(S),15(R)-DiHETE)

3D-SDF for CFc000043161 (5(S),15(R)-DiHETE)

PDB for CFc000043161 (5(S),15(R)-DiHETE)

3D PDB for CFc000043161 (5(S),15(R)-DiHETE)

SMILES for CFc000043161 (5(S),15(R)-DiHETE)

INCHI for CFc000043161 (5(S),15(R)-DiHETE)

Structure for CFc000043161 (5(S),15(R)-DiHETE)

3D Structure for CFc000043161 (5(S),15(R)-DiHETE)